Structural, Electronic and Vibrational Properties of YAl3(BO3)4

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES

The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...

NBO Analysis of Structural and Electronic Properties in B30N20

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

Carbon nanotubes: Vibrational and electronic properties

First principles calculations of the structural, electronic and vibrational properties of the clathrates Ba8Al16Ge30 and Ba8Al16Si30

We have studied the structural, electronic and vibrational properties of the clathrates Ba8Al16Ge30 and Ba8Al16Si30 using the local density approximation (LDA). The equilibrium structures that we have obtained for these materials show that the Si-containing compound Ba8Al16Si30 is energetically more stable than its Ge counterpart Ba8Al16Ge30 by −0.38 eV per atom. We also find that Ba8Al16Si30 i...